2-Chlorophenyl isothiocyanate

Base Information

• Chemical Name: 2-Chlorophenyl isothiocyanate
• CAS No.: 2740-81-0
• Molecular Formula: C7H4Cl
• Molecular Weight: 169.634
• Hs Code.: 29309099
• European Community (EC) Number: 627-878-3
• DSSTox Substance ID: DTXSID40181827
• Nikkaji Number: J582.406K
• Mol file: 2740-81-0.mol

Synonyms:2-Chlorophenyl isothiocyanate;2740-81-0;1-Chloro-2-isothiocyanatobenzene;2-chlorophenylisothiocyanate;Benzene, 1-chloro-2-isothiocyanato-;Benzene,1-chloro-2-isothiocyanato-;Isothiocyanic Acid 2-Chlorophenyl Ester;MFCD00004801;AI3-16040;o-chlorophenylisothiocyanate;2-chlorophenyl-isothiocyanate;SCHEMBL458499;(2-chlorophenyl)isothiocyanate;DTXSID40181827;1-chloro-2-isothiocyanato-benzene;1-Chloro-2-isothiocyanatobenzene #;CAA74081;2-Chlorophenyl isothiocyanate, 98%;1-chloranyl-2-isothiocyanato-benzene;BBL027478;STK801397;AKOS000119574;FS-3998;BP-12932;FT-0611997;I0534;EN300-20501;D78425;A819051;J-802077;F2121-0331

Chemical Property of 2-Chlorophenyl isothiocyanate

Chemical Property:

• Appearance/Colour: Yellow liquid
• Vapor Pressure: 0.0164mmHg at 25°C
• Melting Point: 80 °C
• Refractive Index: 1.6608
• Boiling Point: 263.9 °C at 760 mmHg
• Flash Point: 113.4 °C
• PSA: 44.45000
• Density: 1.21 g/cm³
• LogP: 3.07430
• Sensitive.: Moisture Sensitive
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 168.9752980
• Heavy Atom Count: 10
• Complexity: 154

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Chlorophenyl Isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xn,C
• Hazard Codes: C,T,Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-28-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)N=C=S)Cl

Technology Process of 2-Chlorophenyl isothiocyanate

There total 31 articles about 2-Chlorophenyl isothiocyanate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

o-phenyl (2-chlorophenyl)carbamothioate (785-50-2) → 2-chlorophenylisothiocyanate (2740-81-0)

Guidance literature:

With sodium hydroxide; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1055/s-0033-1338744

Reference yield: 99.0%

2-chloro-N-hydroxybenzimidoyl chloride (29568-74-9) → 2-chlorophenylisothiocyanate (2740-81-0)

Guidance literature:

With triethylamine; thiourea; In tetrahydrofuran; Ambient temperature;

DOI:10.1016/S0040-4039(00)61411-9

Reference yield: 97.0%

triethylammonium o-chlorophenyl dithiocarbamate salt (53662-47-8) → 2-chlorophenylisothiocyanate (2740-81-0)

Guidance literature:

With iodine; triethylamine; In acetonitrile; at 5 ℃; Cooling with ice;

DOI:10.1002/ejoc.200801270

upstream raw materials:

phenyl isothiocyanate

o-chloroaniline

thiophosgene

o-chlorophenylthiourea

Downstream raw materials:

4-(2'-chlorophenyl)-3-thiosemicarbazide

o-chlorophenylthiourea

1,3-bis(2-chlorophenyl)thiourea

5-(2-chloro-anilino)-[1,2,3]thiadiazole-4-carboxylic acid ethyl ester

Refernces

• 1、 -. "COMPOUNDS WITH COPPER- OR ZINC-ACTIVATED TOXICITY AGAINST MICROBIAL INFECTION". Paragraph 0075; 0076. . Retrieved 2022/02/05.
• 2、 An, Zhenyu,Liu, Yafeng,Ren, Yi,Wang, Ting,Yan, Rulong. "A catalyst-free method for the synthesis of 1,4,2-dithiazoles from isothiocyanates and hydroxylamine triflic acid salts". supporting information. p. 6206 - 6209. Retrieved 2021/07/28.